Crystallography Open Database

Information card for entry 4335483

Preview

Coordinates	4335483.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl2 Cu N5 O15
Calculated formula	C30 H33 Cl2 Cu N5 O15
SMILES	[Cu]1234([n]5c([C@@H]6[N]2([C@@H]([C@@]2(C[N]4(C[C@]6(C2=O)C(=O)OC)Cc2[n]3cccc2)C(=O)OC)c2[n]1ccc(OC)c2)C)cc(OC)cc5)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
Title of publication	Optimization of Pentadentate Bispidines as Bifunctional Chelators for 64Cu Positron Emission Tomography (PET)
Authors of publication	Peter Comba; Sebastian Hunoldt; Michael Morgen; Jens Pietzsch; Holger Stephan; Hubert Wadepohl
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8131 - 8143
a	8.38878 ± 0.00014 Å
b	19.2154 ± 0.0004 Å
c	20.5559 ± 0.0003 Å
α	90°
β	97.9315 ± 0.0015°
γ	90°
Cell volume	3281.79 ± 0.1 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	99.9 ± 0.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179457 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335483.cif
101413	2014-02-13	cif/ Adding structures of 4335483 via cif-deposit CGI script.	4335483.cif